(1S,3R,5S,7R,9S,11R,12S,14R,16S,19R,21S,23R,25S,27R,29S,34R,37S,39R)-12-[tert-butyl(dimethyl)silyl]oxy-5,11,29-trimethyl-2,6,10,15,20,24,28,33,38-nonaoxanonacyclo[21.17.0.03,21.05,19.07,16.09,14.025,39.027,37.029,34]tetracontan-32-one

C40H64O11Si — CID 11274191

IUPAC(1S,3R,5S,7R,9S,11R,12S,14R,16S,19R,21S,23R,25S,27R,29S,34R,37S,39R)-12-[tert-butyl(dimethyl)silyl]oxy-5,11,29-trimethyl-2,6,10,15,20,24,28,33,38-nonaoxanonacyclo[21.17.0.03,21.05,19.07,16.09,14.025,39.027,37.029,34]tetracontan-32-one
SMILESC[C@H]1O[C@H]2C[C@H]3O[C@@]4(C)C[C@H]5O[C@H]6C[C@H]7O[C@H]8CC[C@H]9OC(=O)CC[C@]9(C)O[C@@H]8C[C@@H]7O[C@@H]6C[C@@H]5O[C@@H]4CC[C@@H]3O[C@@H]2C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C40H64O11Si/c1-21-24(51-52(7,8)38(2,3)4)15-26-25(42-21)18-33-23(43-26)10-12-36-40(6,50-33)20-34-31(47-36)17-28-29(46-34)16-27-30(45-28)19-32-22(44-27)9-11-35-39(5,49-32)14-13-37(41)48-35/h21-36H,9-20H2,1-8H3/t21-,22+,23+,24+,25+,26-,27-,28-,29+,30+,31+,32-,33-,34-,35-,36-,39+,40+/m1/s1
InChIKeyGBGBHSQHLPVXPK-PAKGVLCNSA-N
MW749.03 g/mol
LogP5.92
Rot. Bonds2

About (1S,3R,5S,7R,9S,11R,12S,14R,16S,19R,21S,23R,25S,27R,29S,34R,37S,39R)-12-[tert-butyl(dimethyl)silyl]oxy-5,11,29-trimethyl-2,6,10,15,20,24,28,33,38-nonaoxanonacyclo[21.17.0.03,21.05,19.07,16.09,14.025,39.027,37.029,34]tetracontan-32-one

(1S,3R,5S,7R,9S,11R,12S,14R,16S,19R,21S,23R,25S,27R,29S,34R,37S,39R)-12-[tert-butyl(dimethyl)silyl]oxy-5,11,29-trimethyl-2,6,10,15,20,24,28,33,38-nonaoxanonacyclo[21.17.0.03,21.05,19.07,16.09,14.025,39.027,37.029,34]tetracontan-32-one (PubChem CID 11274191) has the molecular formula C40H64O11Si and a molecular weight of 749.03 g/mol. Its IUPAC name is (1S,3R,5S,7R,9S,11R,12S,14R,16S,19R,21S,23R,25S,27R,29S,34R,37S,39R)-12-[tert-butyl(dimethyl)silyl]oxy-5,11,29-trimethyl-2,6,10,15,20,24,28,33,38-nonaoxanonacyclo[21.17.0.03,21.05,19.07,16.09,14.025,39.027,37.029,34]tetracontan-32-one.

Molecular Properties

Compound Name(1S,3R,5S,7R,9S,11R,12S,14R,16S,19R,21S,23R,25S,27R,29S,34R,37S,39R)-12-[tert-butyl(dimethyl)silyl]oxy-5,11,29-trimethyl-2,6,10,15,20,24,28,33,38-nonaoxanonacyclo[21.17.0.03,21.05,19.07,16.09,14.025,39.027,37.029,34]tetracontan-32-one
PubChem CID11274191
Molecular FormulaC40H64O11Si
Molecular Weight749.03 g/mol
Exact Mass748.42
IUPAC Name(1S,3R,5S,7R,9S,11R,12S,14R,16S,19R,21S,23R,25S,27R,29S,34R,37S,39R)-12-[tert-butyl(dimethyl)silyl]oxy-5,11,29-trimethyl-2,6,10,15,20,24,28,33,38-nonaoxanonacyclo[21.17.0.03,21.05,19.07,16.09,14.025,39.027,37.029,34]tetracontan-32-one
SMILESC[C@H]1O[C@H]2C[C@H]3O[C@@]4(C)C[C@H]5O[C@H]6C[C@H]7O[C@H]8CC[C@H]9OC(=O)CC[C@]9(C)O[C@@H]8C[C@@H]7O[C@@H]6C[C@@H]5O[C@@H]4CC[C@@H]3O[C@@H]2C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C40H64O11Si/c1-21-24(51-52(7,8)38(2,3)4)15-26-25(42-21)18-33-23(43-26)10-12-36-40(6,50-33)20-34-31(47-36)17-28-29(46-34)16-27-30(45-28)19-32-22(44-27)9-11-35-39(5,49-32)14-13-37(41)48-35/h21-36H,9-20H2,1-8H3/t21-,22+,23+,24+,25+,26-,27-,28-,29+,30+,31+,32-,33-,34-,35-,36-,39+,40+/m1/s1
InChIKeyGBGBHSQHLPVXPK-PAKGVLCNSA-N
XLogP5.92
TPSA109.37 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500749.03
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (1S,3R,5S,7R,9S,11R,12S,14R,16S,19R,21S,23R,25S,27R,29S,34R,37S,39R)-12-[tert-butyl(dimethyl)silyl]oxy-5,11,29-trimethyl-2,6,10,15,20,24,28,33,38-nonaoxanonacyclo[21.17.0.03,21.05,19.07,16.09,14.025,39.027,37.029,34]tetracontan-32-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,5S,7R,9S,11R,12S,14R,16S,19R,21S,23R,25S,27R,29S,34R,37S,39R)-12-[tert-butyl(dimethyl)silyl]oxy-5,11,29-trimethyl-2,6,10,15,20,24,28,33,38-nonaoxanonacyclo[21.17.0.03,21.05,19.07,16.09,14.025,39.027,37.029,34]tetracontan-32-one?
The IUPAC name of (1S,3R,5S,7R,9S,11R,12S,14R,16S,19R,21S,23R,25S,27R,29S,34R,37S,39R)-12-[tert-butyl(dimethyl)silyl]oxy-5,11,29-trimethyl-2,6,10,15,20,24,28,33,38-nonaoxanonacyclo[21.17.0.03,21.05,19.07,16.09,14.025,39.027,37.029,34]tetracontan-32-one (CID 11274191) is (1S,3R,5S,7R,9S,11R,12S,14R,16S,19R,21S,23R,25S,27R,29S,34R,37S,39R)-12-[tert-butyl(dimethyl)silyl]oxy-5,11,29-trimethyl-2,6,10,15,20,24,28,33,38-nonaoxanonacyclo[21.17.0.03,21.05,19.07,16.09,14.025,39.027,37.029,34]tetracontan-32-one.
What is the SMILES notation for (1S,3R,5S,7R,9S,11R,12S,14R,16S,19R,21S,23R,25S,27R,29S,34R,37S,39R)-12-[tert-butyl(dimethyl)silyl]oxy-5,11,29-trimethyl-2,6,10,15,20,24,28,33,38-nonaoxanonacyclo[21.17.0.03,21.05,19.07,16.09,14.025,39.027,37.029,34]tetracontan-32-one?
The canonical SMILES for (1S,3R,5S,7R,9S,11R,12S,14R,16S,19R,21S,23R,25S,27R,29S,34R,37S,39R)-12-[tert-butyl(dimethyl)silyl]oxy-5,11,29-trimethyl-2,6,10,15,20,24,28,33,38-nonaoxanonacyclo[21.17.0.03,21.05,19.07,16.09,14.025,39.027,37.029,34]tetracontan-32-one is C[C@H]1O[C@H]2C[C@H]3O[C@@]4(C)C[C@H]5O[C@H]6C[C@H]7O[C@H]8CC[C@H]9OC(=O)CC[C@]9(C)O[C@@H]8C[C@@H]7O[C@@H]6C[C@@H]5O[C@@H]4CC[C@@H]3O[C@@H]2C[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1S,3R,5S,7R,9S,11R,12S,14R,16S,19R,21S,23R,25S,27R,29S,34R,37S,39R)-12-[tert-butyl(dimethyl)silyl]oxy-5,11,29-trimethyl-2,6,10,15,20,24,28,33,38-nonaoxanonacyclo[21.17.0.03,21.05,19.07,16.09,14.025,39.027,37.029,34]tetracontan-32-one?
The InChIKey is GBGBHSQHLPVXPK-PAKGVLCNSA-N. The full InChI is InChI=1S/C40H64O11Si/c1-21-24(51-52(7,8)38(2,3)4)15-26-25(42-21)18-33-23(43-26)10-12-36-40(6,50-33)20-34-31(47-36)17-28-29(46-34)16-27-30(45-28)19-32-22(44-27)9-11-35-39(5,49-32)14-13-37(41)48-35/h21-36H,9-20H2,1-8H3/t21-,22+,23+,24+,25+,26-,27-,28-,29+,30+,31+,32-,33-,34-,35-,36-,39+,40+/m1/s1.
What are the key properties of (1S,3R,5S,7R,9S,11R,12S,14R,16S,19R,21S,23R,25S,27R,29S,34R,37S,39R)-12-[tert-butyl(dimethyl)silyl]oxy-5,11,29-trimethyl-2,6,10,15,20,24,28,33,38-nonaoxanonacyclo[21.17.0.03,21.05,19.07,16.09,14.025,39.027,37.029,34]tetracontan-32-one?
(1S,3R,5S,7R,9S,11R,12S,14R,16S,19R,21S,23R,25S,27R,29S,34R,37S,39R)-12-[tert-butyl(dimethyl)silyl]oxy-5,11,29-trimethyl-2,6,10,15,20,24,28,33,38-nonaoxanonacyclo[21.17.0.03,21.05,19.07,16.09,14.025,39.027,37.029,34]tetracontan-32-one has a molecular weight of 749.03 g/mol, XLogP of 5.92, 2 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5S,7R,9S,11R,12S,14R,16S,19R,21S,23R,25S,27R,29S,34R,37S,39R)-12-[tert-butyl(dimethyl)silyl]oxy-5,11,29-trimethyl-2,6,10,15,20,24,28,33,38-nonaoxanonacyclo[21.17.0.03,21.05,19.07,16.09,14.025,39.027,37.029,34]tetracontan-32-one is sourced from PubChem (CID 11274191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).